Table 5.

Comparison of computationally predicted and experimentally observed values.

Property of EGCG	Computationally predicted values	Previously reported experimental values from literature	Reference
Water solubility (log mol/L)	−2.89	−2.29	[49]
Caco 2 permeability (log 10-6 cm/s)	−0.89	−0.37	[44]
Volume of distribution at steady state (log L/kg)	0.052	0.11	[50]
Fraction Unbound (Fu)	0.31	0.36	[45]
Blood Brain Barrier permeability (log BB)	−2.23	−1.54	[51]
Total clearance (log mL/min/kg)	0.51	1.49	[52]
Max. tolerated dose (log mg/kg/day)	0.45	0.68	[53]
Oral rat acute toxicity (mol/kg)	2.63	2.24	[54]
Oral rat chronic toxicity (log mg/kg bw/day)	4.07	3.30	[55]